Advancing Modelling for Process-Product Innovation, Optimization, Monitoring and Control in Life Science Industries

Livrables

Validated thermodynamic models library and database for charged molecules.

Predictive bioavailability model for production of structured emulsified products for healthcare applications.

Application of the framework for a ‘closed-loop’ bioprocess control application.

Techno-economic and sustainability assessment of optimal process (flowsheet) design for oleochemicals derived products including design of control strategies for recovery of value added products.

Sustainable process design

Improved LCA tool and its implementation as a software prototype for sustainability analysis and process design using comprehensive uncertainty analysis for selected applications

Integrated MD & phase equilibrium models

An integrated molecular dynamics and phase equilibrium modeling for complex formulated products.

In situ measurement

A report on different analytical techniques for in situ measurement of the processes in WP5.

Multi-scale models

Upstream and downstream multi-scale models of culture cells.

multicentre PhD training

Framework & curricula for multicentre PhD training programme in engineering for life sciences and biotechnology industries.

PG certificate

Postgraduate Certificates in Researcher Professional Development (PG Cert RDP) will be awarded by USTRATH to at least 8 ESRs recruited by ModLife network.

Methodology

Methodology for data reduction

Data fusion

Methodologies for spectroscopic and process data fusion and software implementation of data fusion algorithms.

Publications

Dynamic plantwide modeling, uncertainty and sensitivity analysis of a pharmaceutical upstream synthesis: Ibuprofen case study

Auteurs: Frederico Montes, Krist V. Gernaey, Gurkan Sin
Publié dans: Industrial & Engineering Chemistry Research, 2018, ISSN 0888-5885
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.8b00465

Near-infrared hyperspectral imaging for non-destructive classification of commercial tea products

Auteurs: Puneet Mishra, Alison Nordon, Julius Tschannerl, Guoping Lian, Sally Redfern, Stephen Marshall
Publié dans: Journal of Food Engineering, 2018, ISSN 0260-8774
Éditeur: Elsevier BV
DOI: 10.1016/j.jfoodeng.2018.06.015

The Increasingly Human and Profitable Monoclonal Antibody Market

Auteurs: António L. Grilo, A. Mantalaris
Publié dans: Trends in Biotechnology, 2018, ISSN 0167-7799
Éditeur: Elsevier BV
DOI: 10.1016/j.tibtech.2018.05.014

Fusing spectral and textural information in near-infrared hyperspectral imaging to improve green tea classification modelling

Auteurs: Puneet Mishra, Alison Nordon, Mohd Shahrimie Mohd Asaari, Guoping Lian, Sally Redfern
Publié dans: Journal of Food Engineering, Numéro 249, 2019, Page(s) 40-47, ISSN 0260-8774
Éditeur: Elsevier BV
DOI: 10.1016/J.JFOODENG.2019.01.009

GPdoemd: A Python package for design of experiments for model discrimination

Auteurs: Simon Olofsson, Lukas Hebing, Sebastian Niedenführ, Marc Peter Deisenroth, Ruth Misener
Publié dans: Computers & Chemical Engineering, Numéro 125, 2019, Page(s) 54-70, ISSN 0098-1354
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.compchemeng.2019.03.010

Model-Based Dynamic Optimization of Monoclonal Antibodies Production in Semibatch Operation—Use of Reformulation Techniques

Auteurs: Chrysoula D. Kappatou, Adel Mhamdi, Ana Quiroga Campano, Athanasios Mantalaris, Alexander Mitsos
Publié dans: Industrial & Engineering Chemistry Research, Numéro 57/30, 2018, Page(s) 9915-9924, ISSN 0888-5885
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.7b05357

Maximizing neotissue growth kinetics in a perfusion bioreactor: An in silico strategy using model reduction and Bayesian optimization

Auteurs: Mohammad Mehrian, Yann Guyot, Ioannis Papantoniou, Simon Olofsson, Maarten Sonnaert, Ruth Misener, Liesbet Geris
Publié dans: Biotechnology and Bioengineering, Numéro 115/3, 2018, Page(s) 617-629, ISSN 0006-3592
Éditeur: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/bit.26500

Modeling of double emulsions using population balance equations

Auteurs: Behnam Khadem, Nida Sheibat-Othman
Publié dans: Chemical Engineering Journal, Numéro 366, 2019, Page(s) 587-597, ISSN 1385-8947
Éditeur: Elsevier BV
DOI: 10.1016/j.cej.2019.02.092

The Monte Carlo driven and machine learning enhanced process simulator

Auteurs: Mark Nicholas Jones, Jérôme Frutiger, Nevin Gerek Ince, Gürkan Sin
Publié dans: Computers & Chemical Engineering, Numéro 125, 2019, Page(s) 324-338, ISSN 0098-1354
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.compchemeng.2019.03.016

Meta-modeling based efficient global sensitivity analysis for wastewater treatment plants – An application to the BSM2 model

Auteurs: Resul Al, Chitta Ranjan Behera, Alexandr Zubov, Krist V. Gernaey, Gürkan Sin
Publié dans: Computers & Chemical Engineering, Numéro 127, 2019, Page(s) 233-246, ISSN 0098-1354
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.compchemeng.2019.05.015

Apoptosis: A mammalian cell bioprocessing perspective

Auteurs: Antonio L. Grilo, Athanasios Mantalaris
Publié dans: Biotechnology Advances, Numéro 37/3, 2019, Page(s) 459-475, ISSN 0734-9750
Éditeur: Elsevier BV
DOI: 10.1016/j.biotechadv.2019.02.012

Automatic de-noising of close-range hyperspectral images with a wavelength-specific shearlet-based image noise reduction method

Auteurs: Puneet Mishra, Azam Karami, Alison Nordon, Douglas N. Rutledge, Jean-Michel Roger
Publié dans: Sensors and Actuators B: Chemical, Numéro 281, 2019, Page(s) 1034-1044, ISSN 0925-4005
Éditeur: Elsevier BV
DOI: 10.1016/j.snb.2018.11.034

An evaluation of in-silico methods for predicting solute partition in multiphase complex fluids – A case study of octanol/water partition coefficient

Auteurs: Mattia Turchi, Qiong Cai, Guoping Lian
Publié dans: Chemical Engineering Science, Numéro 197, 2019, Page(s) 150-158, ISSN 0009-2509
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.ces.2018.12.003

In Silico Prediction of the Thermodynamic Equilibrium of Solute Partition in Multiphase Complex Fluids: A Case Study of Oil–Water Microemulsion

Auteurs: Mattia Turchi, Qiong Cai, Guoping Lian
Publié dans: Langmuir, Numéro 35/33, 2019, Page(s) 10855-10865, ISSN 0743-7463
Éditeur: American Chemical Society
DOI: 10.1021/acs.langmuir.9b01513

Theoretical and Experimental Investigations of Double Emulsion Preparation by Ultrasonication

Auteurs: Behnam Khadem, Nida Sheibat-Othman
Publié dans: Industrial & Engineering Chemistry Research, Numéro 58/19, 2019, Page(s) 8220-8230, ISSN 0888-5885
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.9b00556

A Predictive Mathematical Model of Cell Cycle, Metabolism, and Apoptosis of Monoclonal Antibody‐Producing GS–NS0 Cells

Auteurs: António L. Grilo, Athanasios Mantalaris
Publié dans: Biotechnology Journal, 2019, Page(s) 1800573, ISSN 1860-6768
Éditeur: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/biot.201800573

Investigating swelling-breakdown in double emulsions

Auteurs: Behnam Khadem, Maya Khellaf, Nida Sheibat-Othman
Publié dans: Colloids and Surfaces A: Physicochemical and Engineering Aspects, Numéro 585, 2020, Page(s) 124181, ISSN 0927-7757
Éditeur: Elsevier BV
DOI: 10.1016/j.colsurfa.2019.124181

Comprehensive development, uncertainty and sensitivity analysis of a model for the hydrolysis of rapeseed oil

Auteurs: Hector Forero-Hernandez, Mark Nicholas Jones, Bent Sarup, Anker Degn Jensen, Jens Abildskov, Gürkan Sin
Publié dans: Computers & Chemical Engineering, Numéro 133, 2020, Page(s) 106631, ISSN 0098-1354
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.compchemeng.2019.106631

Modeling droplets swelling and escape in double emulsions using population balance equations

Auteurs: Behnam Khadem, Nida Sheibat-Othman
Publié dans: Chemical Engineering Journal, Numéro 382, 2020, Page(s) 122824, ISSN 1385-8947
Éditeur: Elsevier BV
DOI: 10.1016/j.cej.2019.122824

Guaranteed satisfaction of inequality state constraints in PDE-constrained optimization

Auteurs: Eduardo S. Schultz, Ralf Hannemann-Tamás, Alexander Mitsos
Publié dans: Automatica, Numéro 111, 2020, Page(s) 108653, ISSN 0005-1098
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.automatica.2019.108653

Bayesian Multiobjective Optimisation With Mixed Analytical and Black-Box Functions: Application to Tissue Engineering

Auteurs: Simon Olofsson, Mohammad Mehrian, Roberto Calandra, Liesbet Geris, Marc Peter Deisenroth, Ruth Misener
Publié dans: IEEE Transactions on Biomedical Engineering, Numéro 66/3, 2019, Page(s) 727-739, ISSN 0018-9294
Éditeur: Institute of Electrical and Electronics Engineers
DOI: 10.1109/tbme.2018.2855404

Splitting Triglycerides with a Counter-Current Liquid–Liquid Spray Column: Modeling, Global Sensitivity Analysis, Parameter Estimation and Optimization

Auteurs: Mark Jones, Hector Forero-Hernandez, Alexandr Zubov, Bent Sarup, Gürkan Sin
Publié dans: Processes, Numéro 7/12, 2019, Page(s) 881, ISSN 2227-9717
Éditeur: MDPI Processes
DOI: 10.3390/pr7120881

Reliable Correlation for Liquid–Liquid Equilibria outside the Critical Region

Auteurs: Łukasz Ruszczyński, Alexandr Zubov, John P. O’Connell, Jens Abildskov
Publié dans: Journal of Chemical & Engineering Data, Numéro 62/9, 2017, Page(s) 2842-2854, ISSN 0021-9568
Éditeur: American Chemical Society
DOI: 10.1021/acs.jced.7b00164

Reply to “Comment on ‘Reliable Correlation for Liquid–Liquid Equilibria outside the Critical Region’”

Auteurs: Łukasz Ruszczyński, Alexandr Zubov, John P. O’Connell, Jens Abildskov
Publié dans: Journal of Chemical & Engineering Data, Numéro 62/11, 2017, ISSN 0021-9568
Éditeur: American Chemical Society
DOI: 10.1021/acs.jced.7b00724

Design of Experiments for Model Discrimination Hybridising Analytical and Data-Driven Approaches

Auteurs: Olofsson, Simon; Deisenroth, Marc Peter; Misener, Ruth
Publié dans: Proceedings of the 35th International Conference on Machine Learning, ICML, 2018, ISSN 1938-7228
Éditeur: PMLR

From property uncertainties to process simulation uncertainties – Monte Carlo methods in SimSci PRO/II process simulator

Auteurs: Jérôme Frutiger, Mark Jones, Nevin Gerek Ince, Gürkan Sin
Publié dans: 13th International Symposium on Process Systems Engineering (PSE 2018), Numéro 44, 2018, Page(s) 1489-1494, ISBN 9780-444642417
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-64241-7.50243-3

Homogenising and segmenting hyperspectral images of plants and testing chemicals in a high-throughput phenotyping setup

Auteurs: Mishra P., Schmuck M., Roth S., Nicol A., Nordon A.
Publié dans: 2019 10th Workshop on Hyperspectral Imaging and Signal Processing, 2019
Éditeur: Whispers 2019- IEEE workshop on hyperspectral images and signal processing: an evolution in remote sensing

Early detection of drought stress in Arabidopsis Thaliana utilising a portable hyperspectral imaging setup

Auteurs: Mishra P., Feller T., Schmuck M., Nicol A., Nordon A.
Publié dans: 2019 10th Workshop on Hyperspectral Imaging and Signal Processing, 2019
Éditeur: Whispers 2019- IEEE workshop on hyperspectral images and signal processing: an evolution in remote sensing

How to Use Mechanistic Metabolic Modeling to Ensure High Quality Glycoprotein Production

Auteurs: Alireza Ehsani, Sebastian Niedenfuehr, Thomas Eissing, Swantje Behnken, Andreas Schuppert
Publié dans: 27th European Symposium on Computer Aided Process Engineering, Numéro 40, 2017, Page(s) 2839-2844, ISBN 9780-444639653
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-63965-3.50475-x

Data Validation and Modelling of Thermodynamic Properties of Systems with Active Pharmaceutical Ingredients (APIs) in Complex Media for Skin Absorption Processes

Auteurs: Ruszczynski L., Zubov A., Sin G., Abildskov J.
Publié dans: 27th European Symposium on Computer Aided Process Engineering, 2017, Page(s) 247-252, ISBN 978-0-444-64080-2
Éditeur: Elsevier
DOI: 10.1016/B978-0-444-63965-3.50043-X

Methodology for Plantwide Design and Optimization of Wastewater Treatment Plants

Auteurs: Dragan J.M., Zubov A., Sin G.
Publié dans: 27th European Symposium on Computer Aided Process Engineering, 2017, Page(s) 859-864, ISBN 978-0-444-64080-2
Éditeur: Elsevier

Bayesian Multi-Objective Optimisation of Neotissue Growth in a Perfusion Bioreactor Set-Up

Auteurs: Olofsson S., Mehrian M., Geris L., Calandra R., Deisenroth M.P., Misener R.
Publié dans: 27th European Symposium on Computer Aided Process Engineering, 2017, Page(s) 2155-2160, ISBN 978-0-444-64079-6
Éditeur: Elsevier

Dynamic Optimization of the Production of Monoclonal Antibodies in Semi-batch Operation

Auteurs: Kappatou C.D., Mhamdi A., Campano A.Q., Mantalaris A., Mitsos A.
Publié dans: 27th European Symposium on Computer Aided Process Engineering, 2017, Page(s) 2161-2166, ISBN 978-0-444-64079-6
Éditeur: Elsevier

Modeling Stability of Double Emulsions

Auteurs: Khadem B., Sheibat-Othman N.
Publié dans: 27th European Symposium on Computer Aided Process Engineering, 2017, Page(s) 493-498, ISBN 978-0-444-64080-2
Éditeur: Elsevier
DOI: 10.1016/B978-0-444-63965-3.50084-2

Multi-scale Modelling of Solute Partition Equilibria of Micelle-Water and Microemulsion-Water Systems Using Molecular Dynamics and COSMOtherm

Auteurs: Turchi M., Lian G., Cai Q., Wood I., Rabone J., Noro M.
Publié dans: 27th European Symposium on Computer Aided Process Engineering, 2017, Page(s) 2773-2778, ISBN 978-0-444-64079-6
Éditeur: Elsevier
DOI: 10.1016/B978-0-444-63965-3.50464-5

A Simplified Kinetic and Mass Transfer Modelling of the Thermal Hydrolysis of Vegetable Oils

Auteurs: Forero-Hernandez H., Jones M., Sarup B., Abildskov J., Jensen A.D., Sin G.
Publié dans: 27th European Symposium on Computer Aided Process Engineering, 2017, Page(s) 1177-1182, ISBN 978-0-444-64080-2
Éditeur: Elsevier
DOI: 10.1016/B978-0-444-63965-3.50198-7

Multi-scale Modeling Approach for Design and Optimization of Oleochemical Processes

Auteurs: Mark Jones, Hector Forero-Hernandez, Bent Sarup, Gürkan Sin
Publié dans: 27th European Symposium on Computer Aided Process Engineering, Numéro 40, 2017, Page(s) 1885-1890, ISBN 9780-444639653
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-63965-3.50316-0

Uncertainty and Sensitivity Analysis for an Ibuprofen Synthesis Model Based on Hoechst Path

Auteurs: Montes F., Gernaey K.V., Sin G.
Publié dans: 27th European Symposium on Computer Aided Process Engineering, 2017, Page(s) 163-168, ISBN 978-0-444-64080-2
Éditeur: Elsevier
DOI: 10.1016/B978-0-444-63965-3.50029-5

Process Synthesis, Design, and Control of Wastewater Treatment Plants

Auteurs: Xueming Chen, Resul Al, Chitta Ranjan Behera, Gürkan Sin
Publié dans: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2018, ISBN 9780-124095472
Éditeur: Elsevier
DOI: 10.1016/b978-0-12-409547-2.14345-8

Prediction of Environmental Properties Using a Hybrid Group Contribution Approach

Auteurs: Resul Al, Jérôme Frutiger, Alexandr Zubov, Gürkan Sin
Publié dans: 13th International Symposium on Process Systems Engineering (PSE 2018), Numéro 44, 2018, Page(s) 1723-1728, ISBN 9780-444642417
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-64241-7.50282-2

Design of Experiments for Model Discrimination using Gaussian Process Surrogate Models

Auteurs: Simon Olofsson, Marc Peter Deisenroth, Ruth Misener
Publié dans: 13th International Symposium on Process Systems Engineering (PSE 2018), Numéro 44, 2018, Page(s) 847-852, ISBN 9780-444642417
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-64241-7.50136-1

A Modular Modelling Environment for Computer-Aided Process Design

Auteurs: Mark Nicholas Jones, Simon Anthony Jones, Gürkan Sin
Publié dans: Proceedings of the 9th International Conference on Foundations of Computer-Aided Process Design, Numéro 47, 2019, Page(s) 23-28, ISBN 9780-128185971
Éditeur: Elsevier
DOI: 10.1016/b978-0-12-818597-1.50004-7

Superstructure Optimization of Oleochemical Processes with Surrogate Models

Auteurs: Mark Jones, Hector Forero-Hernandez, Alexandr Zubov, Bent Sarup, Gürkan Sin
Publié dans: 13th International Symposium on Process Systems Engineering (PSE 2018), Numéro 44, 2018, Page(s) 277-282, ISBN 9780-444642417
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-64241-7.50041-0

Systematic framework development for the construction of surrogate models for wastewater treatment plants

Auteurs: Resul Al, Chitta Ranjan Behera, Alexandr Zubov, Gürkan Sin
Publié dans: 13th International Symposium on Process Systems Engineering (PSE 2018), Numéro 44, 2018, Page(s) 1909-1914, ISBN 9780-444642417
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-64241-7.50313-x

Towards development of a decision support tool for conceptual design of wastewater treatment plants using stochastic simulation optimization

Auteurs: Resul Al, Chitta Ranjan Behera, Krist V. Gernaey, Gürkan Sin
Publié dans: 29th European Symposium on Computer Aided Process Engineering, Numéro 46, 2019, Page(s) 325-330, ISBN 9780-128186343
Éditeur: Elsevier
DOI: 10.1016/b978-0-12-818634-3.50055-2

Implementation of a Radial Basis Function control strategy for the crystallization of Ibuprofen under uncertainty

Auteurs: Frederico Montes, Krist V. Gernaey, Gürkan Sin
Publié dans: 13th International Symposium on Process Systems Engineering (PSE 2018), Numéro 44, 2018, Page(s) 565-570, ISBN 9780-444642417
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-64241-7.50089-6

Property Prediction of Pharmaceuticals for Designing of Downstream Separation Processes

Auteurs: Getachew S. Molla, Lukasz Ruszczynski, Jens Abildskov, Gürkan Sin
Publié dans: 28th European Symposium on Computer Aided Process Engineering, Numéro 43, 2018, Page(s) 287, ISBN 9780-444642356
Éditeur: Elsevier
DOI: 10.1016/b978-0-444-64235-6.50051-6

Sequential and Simultaneous Optimization Strategies for Increased Production of Monoclonal Antibodies

Auteurs: Chrysoula D. Kappatou, Oktay Altunok, Adel Mhamdi, Athanasios Mantalaris, Alexander Mitsos
Publié dans: 29th European Symposium on Computer Aided Process Engineering, Numéro 46, 2019, Page(s) 1021-1026, ISBN 9780-128186343
Éditeur: Elsevier
DOI: 10.1016/b978-0-12-818634-3.50171-5

Towards Model-Based Optimization for Quality by Design in Biotherapeutics Production

Auteurs: Alireza Ehsani, Chrysoula Dimitra Kappatou, Adel Mhamdi, Alexander Mitsos, Andreas Schuppert, Sebastian Niedenfuehr
Publié dans: 29th European Symposium on Computer Aided Process Engineering, Numéro 46, 2019, Page(s) 25-30, ISBN 9780-128186343
Éditeur: Elsevier
DOI: 10.1016/b978-0-12-818634-3.50005-9

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